28 citations · 59 across the 7 of their papers we have counts for
7 papers
Reply to Comment on "Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1
Jian Wang, Evert Jan Baerends
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dub…
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules
Evert Jan Baerends
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the…
Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step
Sara Giarrusso, Roeland Neugarten, Evert Jan Baerends +1
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely: the kinetic, t…
On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem
Evert Jan Baerends
The relation between the derivative of the energy with respect to occupation number and the orbital energy, , was first introduced by Slater for appr…
Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density
Paola Gori-Giorgi, Evert Jan Baerends
It is known that the asymptotic decay of the electron density outside a molecule is informative about its first ionization potential. It has recently become clear that the special…
Response calculations based on an independent particle system with the exact one-particle density matrix: polarizabilities
Klaas J. H. Giesbertz, Oleg V. Gritsenko, Evert Jan Baerends
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by i…
Asymptotic behavior of the electron density and the Kohn-Sham potential in case of a Kohn-Sham HOMO nodal plane
P. Gori-Giorgi, T. Gál, E. J. Baerends
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential , $n(|\br|\to\infty) \sim \text{e…